539808-86-1 (C31H36N4O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3C)C)C)COC4=CC=C(C=C4)C(C)(C)C

InChI

InChI=1S/C31H36N4O2S/c1-20-16-22(3)29(23(4)17-20)32-28(36)19-38-30-34-33-27(35(30)26-11-9-8-10-21(26)2)18-37-25-14-12-24(13-15-25)31(5,6)7/h8-17H,18-19H2,1-7H3,(H,32,36)

InChIKey

FOHMAFWCPHVVMH-UHFFFAOYSA-N

Compound name

2-[[5-[(4-tert-butylphenoxy)methyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	529.263176	235.3
[M+Na]+	551.245118	242.5
[M-H]-	527.248624	244.9
[M+NH4]+	546.289723	239.5
[M+K]+	567.219058	234.6
[M+H-H2O]+	511.253160	223.8
[M+HCOO]-	573.254101	247.3
[M+CH3COO]-	587.269751	251.4
[M+Na-2H]-	549.230566	230.3
[M]+	528.25535142	242.2
[M]-	528.25644858	242.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.263176

235.3

[M+Na]+

551.245118

242.5

[M-H]-

527.248624

244.9

[M+NH4]+

546.289723

239.5

[M+K]+

567.219058

234.6

[M+H-H2O]+

511.253160

223.8

[M+HCOO]-

573.254101

247.3

[M+CH3COO]-

587.269751

251.4

[M+Na-2H]-

549.230566

230.3

[M]+

528.25535142

242.2

[M]-

528.25644858

242.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

539808-86-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe